The actinide oxides have been extensively studied in the context of the nuclear fuel cycle.
They are also of fundamental interest as members of a class of strongly correlated materials …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

The last decades have witnessed the discovery of tens of thousands of rare earth (RE)(eg,
Eu2+) and non-RE (eg, Mn2+) doped photonic materials for near-ultraviolet (NUV) and blue …

The BDF (Beijing Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …

The atomistic and electronic structures of oxygen vacancies on the (111) and (110) surfaces
of ceria are studied by means of periodic density functional calculations. The removal of a …

As a promising route for large-scale H 2 production, the water-gas-shift reaction (WGS, CO+
H 2 O→ CO 2+ H 2) on ceria-supported Au catalysts is of enormous potential in efforts to …

Although not an intrinsic superconductor, graphite exhibits superconductivity when
intercalated with certain dopants. Perhaps the most studied of these graphite-based …

Catalyst deactivation is one of the long-standing challenges in heterogeneous catalysis.
Here, we found that the Ni/MgAl 2 O 4 catalyst shows an atmosphere-dependent …

In this work, we have investigated the complicated reaction network of biomass catalytic fast
pyrolysis, particularly the decomposition of the key cellulose pyrolysis intermediate …

Urea is a molecule of great interest in chemistry and biology. In particular, it is considered a
key building block in prebiotic chemistry on Earth. The hypothesis of its possible exogenous …